57756965 -OEChem-04232415343D 54 57 0 1 0 0 0 0 0999 V2000 -4.1936 3.7499 0.8731 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 5.0151 -0.5713 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -1.3559 0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -0.4735 -0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -4.0245 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -3.2358 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -3.0171 -0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -1.9382 -0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2223 -1.1074 0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7177 -3.4158 -0.5647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1178 -2.6027 0.1618 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3032 -1.7608 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -0.5581 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -3.6540 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -3.2250 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 -0.2739 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.9237 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 0.4839 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 1.6212 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -0.0867 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 0.8948 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 1.7902 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 3.0192 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 0.6250 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 1.5563 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 2.5040 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 3.6785 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 1.9202 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 2.9473 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 -1.4469 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.9271 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -3.8941 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -2.8044 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -2.2721 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -2.1784 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -1.0789 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -0.6776 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -4.7369 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -3.2976 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -2.8202 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -4.3024 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 -0.1292 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 0.1169 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 1.3716 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 1.0478 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -3.3898 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -4.9735 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -3.0959 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 2.2569 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 3.6022 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 0.1785 2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 0.9939 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 2.4751 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 3.4605 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 57756965 > 1.2 > 1 54 30 65 57 71 23 93 42 38 162 77 5 62 14 110 138 82 132 154 16 8 167 139 145 69 80 35 164 18 124 34 106 17 24 118 52 6 43 68 114 91 31 144 87 116 40 142 4 86 63 128 95 19 134 109 165 158 73 53 149 7 13 66 119 125 157 85 133 90 141 122 26 102 136 151 11 161 148 84 72 29 59 168 96 127 103 166 94 107 108 60 115 129 143 150 75 2 101 28 113 147 123 112 111 99 32 36 104 49 67 156 50 105 78 83 89 46 33 130 126 15 160 3 79 41 131 98 163 146 10 45 88 64 81 27 140 39 61 100 58 37 74 155 92 22 21 20 76 55 9 44 97 47 70 159 48 152 137 153 12 120 121 25 51 56 135 117 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 03714D2500000001 > 68.3257 > 60.96 > 10439779 11 18339907282487640392 10708813 3 18412261718404711710 11059048 146 18266473168326695124 12539773 59 17917983967357166927 12553582 1 18192435169363722846 12633257 1 18266171726068254206 12655364 131 17981283994704727536 12978246 48 18410577326694043091 13122387 1 18337672035119236830 13560911 43 17755287208876326218 14040222 75 16901028890796069389 14117953 113 17836362644871127118 14178342 30 18339913943902872968 14790565 3 18191316068907873820 16067690 210 16199870549069367768 19311894 1 18411423878029489270 20764821 26 17903337231029227556 20775438 99 14744335330044384438 21585483 110 17830732058853061357 21796203 349 17832460547298238120 22113638 7 18267302028041807259 22749437 52 18265889353358599262 25265897 201 17915488041360174127 463206 1 18335422318744537194 474 4 18052535470367542139 50150288 127 16910080491527587961 5047190 69 16468115506375873920 5048184 11 18412548699460846209 5081480 168 17342697424531789958 5895379 119 18340193198545210522 6609424 69 15966018496297439457 9980921 221 17326083014259204772 > 553.8 9.29 6.36 1.27 1.99 0.12 0.11 2.52 0.37 1.07 0.15 -1.51 0.26 -2.55 > 1192.011 > 305.4 > 2 5 10 $$$$